The first homoleptic sandwich complex of dibenzocyclooctatetraene (dbCOT), representing a large cyclooctatetraene (COT) ligand with two fused benzene moieties, for any metal was accessed through salt metathesis of YCl3 with K2dbCOT in the presence of 2.2.2-cryptand. Single-crystal X-ray diffraction analysis on red-brown [K(crypt-222)][Y(dbCOT)2], 1, revealed a remarkably linear anionic yttrocene complex featuring a centroid–yttrium–centroid angle of 180.0°. The anionic moiety adopts a pseudo D2d geometry, where the carbon atoms of the central COT ring exhibit a staggered geometry. In total, 36 π-electrons are stored on both dbCOT anions, rendering it the largest isolated sandwich complex containing only fused aromatic rings. The solution-state structure of 1 was probed through a series of techniques involving cyclic voltammetry, UV–vis, and 1D and 2D nuclear magnetic resonance (NMR) spectroscopy, including 89Y NMR. The density functional theory (DFT) and natural bond orbital (NBO) analysis uncovered an ionic bonding interaction between the (dbCOT)2– ligands and YIII ion. NICS calculations support the experimentally observed aromatic character of 1, despite the deviation from planarity found in the dbCOT moieties. The cyclic voltammograms allude to the accessibility of a radical oxidation state, dbCOT3–•, based on a quasi-reversible feature. Excitingly, the chemical one-electron reduction of 1 through exposure to potassium graphite yielded a paramagnetic molecule, which was detected by electron paramagnetic resonance (EPR) techniques. Notably, this EPR spectrum is the first one for any sandwich complex containing a COT radical. Remarkably, 1 is thermally stable, and its isolation may provide access to mono- and multinuclear complexes comprising heavier metals with applications in small-molecule activation, single-molecule magnetism, and molecular nanowires.The first homoleptic sandwich complex of dibenzocyclooctatetraene (dbCOT), representing a large cyclooctatetraene (COT) ligand with two fused benzene moieties, for any metal was accessed through salt metathesis of YCl3 with K2dbCOT in the presence of 2.2.2-cryptand. Single-crystal X-ray diffraction analysis on red-brown [K(crypt-222)][Y(dbCOT)2], 1, revealed a remarkably linear anionic yttrocene complex featuring a centroid–yttrium–centroid angle of 180.0°. The anionic moiety adopts a pseudo D2d geometry, where the carbon atoms of the central COT ring exhibit a staggered geometry. In total, 36 π-electrons are stored on both dbCOT anions, rendering it the largest isolated sandwich complex containing only fused aromatic rings. The solution-state structure of 1 was probed through a series of techniques involving cyclic voltammetry, UV–vis, and 1D and 2D nuclear magnetic resonance (NMR) spectroscopy, including 89Y NMR. The density functional theory (DFT) and natural bond orbital (NBO) analysis uncovered an ionic bonding interaction between the (dbCOT)2– ligands and YIII ion. NICS calculations support the experimentally observed aromatic character of 1, despite the deviation from planarity found in the dbCOT moieties. The cyclic voltammograms allude to the accessibility of a radical oxidation state, dbCOT3–•, based on a quasi-reversible feature. Excitingly, the chemical one-electron reduction of 1 through exposure to potassium graphite yielded a paramagnetic molecule, which was detected by electron paramagnetic resonance (EPR) techniques. Notably, this EPR spectrum is the first one for any sandwich complex containing a COT radical. Remarkably, 1 is thermally stable, and its isolation may provide access to mono- and multinuclear complexes comprising heavier metals with applications in small-molecule activation, single-molecule magnetism, and molecular nanowires.

VL - 62 SN - 0020-1669 UR - https://doi.org/10.1021/acs.inorgchem.2c03735 IS - 5 JO - Inorg. Chem. ER - TY - JOUR T1 - Lignin Nanoparticle Morphology Depends on Polymer Properties and Solvent Composition: an Experimental and Computational Study JF - ACS Applied Polymer Materials Y1 - 2022 A1 - Andeme Ela, Raisa Carmen A1 - Raza, Saad A1 - Heiden, Patricia A. A1 - Vermaas, Josh V. A1 - Ong, Rebecca G. AB -Kraft lignin is an underutilized sideproduct from the pulp and paper industry that can be used as a feedstock for various bio-based products. In particular, microstructured lignin particles are used as functionalized materials in applications such as the controlled release of active substances and the absorption of contaminants and as polymer additives. Gaps in our understanding of lignin molecular interactions and morphology in various solvents limit our ability to tailor processes to produce particles with desired properties. We empirically demonstrate that the dispersity and aqueous phase polarizability influence lignin polymer chain conformation and thus the resulting nanoparticle morphology. Our complementary experimental and computational studies investigate lignin dynamics and indicate that a high molar mass polymer with a low polydispersity index, which contains numerous aromatic structures, will aggregate via hydrophobic interactions and form compact globules in an aqueous environment. Even in the presence of a sacrificial negatively charged surfactant sodium dodecyl sulfate, electronic interactions of aromatic units predominate, resulting in a compact globule after the surfactant is removed. Additionally, the number of inter-lignin contacts, solvent–polymer hydrogen bonds, and radius of gyration for a high molar mass, low polydispersity index lignin polymer remained almost constant in water and in the mixed (water/ethanol) solvent system containing the surfactant. We also report dendritic lignin nanoparticles obtained experimentally from low molar mass, high polydispersity index lignin, in a water/ethanol mixed aqueous phase. Molecular simulation results suggest that the intermolecular forces driving this morphology are stable inter-lignin contacts over time and enhanced lignin-solvent hydrogen bonding in the mixed solvent. Our results demonstrate the controlled behavior of lignin nanoparticle morphologies in aqueous solvents. This work contributes toward establishing property–performance correlations for lignin and advances knowledge for the synthesis of shape-specific lignin nanoparticles.Kraft lignin is an underutilized sideproduct from the pulp and paper industry that can be used as a feedstock for various bio-based products. In particular, microstructured lignin particles are used as functionalized materials in applications such as the controlled release of active substances and the absorption of contaminants and as polymer additives. Gaps in our understanding of lignin molecular interactions and morphology in various solvents limit our ability to tailor processes to produce particles with desired properties. We empirically demonstrate that the dispersity and aqueous phase polarizability influence lignin polymer chain conformation and thus the resulting nanoparticle morphology. Our complementary experimental and computational studies investigate lignin dynamics and indicate that a high molar mass polymer with a low polydispersity index, which contains numerous aromatic structures, will aggregate via hydrophobic interactions and form compact globules in an aqueous environment. Even in the presence of a sacrificial negatively charged surfactant sodium dodecyl sulfate, electronic interactions of aromatic units predominate, resulting in a compact globule after the surfactant is removed. Additionally, the number of inter-lignin contacts, solvent–polymer hydrogen bonds, and radius of gyration for a high molar mass, low polydispersity index lignin polymer remained almost constant in water and in the mixed (water/ethanol) solvent system containing the surfactant. We also report dendritic lignin nanoparticles obtained experimentally from low molar mass, high polydispersity index lignin, in a water/ethanol mixed aqueous phase. Molecular simulation results suggest that the intermolecular forces driving this morphology are stable inter-lignin contacts over time and enhanced lignin-solvent hydrogen bonding in the mixed solvent. Our results demonstrate the controlled behavior of lignin nanoparticle morphologies in aqueous solvents. This work contributes toward establishing property–performance correlations for lignin and advances knowledge for the synthesis of shape-specific lignin nanoparticles.

VL - 4 UR - https://doi.org/10.1021/acsapm.2c00854 IS - 10 JO - ACS Appl. Polym. Mater. ER - TY - JOUR T1 - Large Eddy Simulation of Turbulent Spray Breakup and Evaporation JF - International Journal of Multiphase Flow Y1 - 2014 A1 - Irannejad, A A1 - Jaberi, F.A. VL - 61 UR - http://www.sciencedirect.com/science/article/pii/S030193221400010X ER - TY - JOUR T1 - Large Low-Energy M1 Strength for 56,57Fe Within the Nuclear Shell Model JF - PHYSICAL REVIEW LETTERS Y1 - 2014 A1 - B. A. Brown A1 - R.C. Larsen VL - 113 UR - http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.113.252502 ER - TY - ABST T1 - Large Eddy Simulation of Evaporating Spray with a Stochastic Breakup Model Y1 - 2013 A1 - Irannejad, Abolfazl A1 - Jaberi, Farhad AB -Large Eddy Simulations of atomization and evaporation of liquid fuel sprays in diesel engine conditions are performed with stochastic breakup and non-equilibrium droplet heat and mass transfer models. The size and number density of the droplets generated by the breakup model are assumed to be governed by a Fokker-Planck equation, describing the evolution of the {PDF} of droplet radii. The fragmentation intensity spectrum is considered to be Gaussian and the scale of Lagrangian relative velocity fluctuations is included in the breakup frequency calculations. The aerodynamic interactions of droplets in the dense part of the spray are modeled by correcting the relative velocity of droplets in the wake of other droplets. The stochastic breakup model is employed together with the wake interaction model for simulations of non-evaporating and evaporating sprays in various gas temperature and pressure conditions. The predicted results for physical spray parameters, such as the spray penetration length are found to be in good agreement with the available experimental data.

PB - {SAE} International CY - Warrendale, {PA} UR - http://papers.sae.org/2013-01-1101/ ER - TY - Generic T1 - Large Eddy Simulation of Spray Mixing and Combustion with Two-Phase Filtered Mass Density Function T2 - 43rd AIAA Fluid Dynamics Conference Y1 - 2013 A1 - Irannejad, A A1 - Jaberi, F. JF - 43rd AIAA Fluid Dynamics Conference CY - San Diego, California ER - TY - JOUR T1 - Large-Eddy Simulations of Turbulent Flows in Internal Combustion Engines, International Journal of Heat and Mass Transfer Y1 - 2013 A1 - Banaeizadeh, A. A1 - Afshari, A. A1 - H. Schock A1 - Jaberi, F. VL - Vol. 60 IS - No. 10 ER - TY - CONF T1 - Lessons Learned When Building a Greenfield High Performance Computing Ecosystem T2 - 26th Large Installation System Administration conference {LISA) Y1 - 2012 A1 - Keen, Andrew JF - 26th Large Installation System Administration conference {LISA) CY - San Diego, California, USA ER - TY - JOUR T1 - Long-term differences in tillage and land use affect intra-aggregate pore heterogeneity JF - Soil Sci. Soc Am J Y1 - 2011 A1 - A.N. Kravchenko A1 - W. Wang A1 - A.J.M. Smucker A1 - M.L. Rivers VL - 75 ER - TY - JOUR T1 - A landscape and climate data logistic model of tsetse distributions in Kenya JF - PLoS One Y1 - 2010 A1 - Moore, Nathan A1 - Messina, Joseph VL - 5 IS - 7 ER - TY - CONF T1 - Large -Scale Simulations of Incident Shock-Turbulent Boundary Layer Interactions T2 - 48th AIAA Aerospace Sciences Meeting Y1 - 2010 A1 - A. Jammalamadaka A1 - Jaberi, F.A. JF - 48th AIAA Aerospace Sciences Meeting CY - Orlando, FL ER - TY - JOUR T1 - Large-Eddy Simulations of Turbulent Methane Jet Flames with Filtered Mass Density Function JF - International Journal of Heat and Mass Transfer Y1 - 2010 A1 - Yaldizli, M. A1 - Mehravaran, K. A1 - Jaberi, F.A. KW - Filtered mass density function; PDF methods; Monte-Carlo simulations; Methane jet flames KW - LES AB -The filtered mass density function (FMDF) model (Jaberi et al. 1999 [1]) is employed for large eddy simulations (LES) of “high speed” partially-premixed methane jet flames with the “flamelet” and “finite-rate” kinetics models. The FMDF is the joint probability density function (PDF) of the scalars and is determined via the solution of a set of stochastic differential equations. The LES/FMDF is implemented using a highly scalable, parallel hybrid Eulerian–Lagrangian numerical scheme. The LES/FMDF results are shown to compare well with the experimental data for all flow conditions when “appropriate” reaction and mixing models are employed.

VL - 53 IS - 11-12 ER - TY - CONF T1 - Large-Scale Simulations of Supersonic Turbulent Reacting Flows T2 - 48th AIAA Aerospace Sciences Meeting Y1 - 2010 A1 - Li, Z. A1 - Jaberi, F.A. A1 - Banaeizadeh, A. AB -The scalar filtered mass density function (FMDF) is further developed and employed for large-eddy simulations (LES) of high speed turbulent flows in complex geometries. LES/FMDF is implemented via an efficient, hybrid numerical method. In this method, the filtered compressible Navier-Stokes equations in curvilinear coordinate systems are solved with a generalized, high-order, multi-block, compact differencing scheme. Turbulent mixing and combustion are modeled with the FMDF. The LES/FMDF method is used for simulations of isotropic turbulent flow in a piston-cylinder assembly, the flow in a shock tube and a supersonic co-axial helium-air jet. The critical role of pressure in the FMDF equation when applied to compressible flows is studied. It is shown that LES/FMDF is reliable and is able to simulate compressible turbulent mixing and combustion in supersonic flows.

JF - 48th AIAA Aerospace Sciences Meeting PB - AIAA CY - Orlando, FL ER - TY - CONF T1 - Local and Global Radiative Feedback from Population III Star Formation T2 - American Institute of Physics Conference Series Y1 - 2010 A1 - O'Shea, B. W. A1 - Whalen, D. J. ED - {D. J. Whalen, V. Bromm, ED - N. Yoshida} KW - Distances KW - Population III stars KW - Pre-main sequence objects KW - protostellar clouds KW - radial velocities KW - radiative transfer KW - redshift KW - redshifts KW - scattering KW - spatial distribution of galaxies KW - star formation KW - young stellar objects and protostars JF - American Institute of Physics Conference Series T3 - American Institute of Physics Conference Series VL - 1294 ER - TY - CONF T1 - Large-Eddy Simulations of Turbulent Methane Jet Flames with Filtered Mass Density Function T2 - National Combustion Meeting Y1 - 2009 A1 - Yaldizli, M. A1 - Mehravaran, K. A1 - Jaberi, F.A. AB -The filtered mass density function (FMDF) model (Jaberi et al. 1999 [1]) is employed for large eddy simulations (LES) of “high speed” partially-premixed methane jet flames with the “flamelet” and “finite-rate” kinetics models. The FMDF is the joint probability density function (PDF) of the scalars and is determined via the solution of a set of stochastic differential equations. The LES/FMDF is implemented using a highly scalable, parallel hybrid Eulerian–Lagrangian numerical scheme. The LES/FMDF results are shown to compare well with the experimental data for all flow conditions when “appropriate” reaction and mixing models are employed.

JF - National Combustion Meeting PB - The Combustion Institute CY - Ann Arbor, Michigan ER - TY - CONF T1 - Large-Scale Simulations of High Speed Turbulent Flows T2 - 47th AIAA Aerospace Sciences Meeting Y1 - 2009 A1 - Li, Z. A1 - Jaberi, F.A. AB -This paper briefly describes a new class of high-order Monotonicity-Preserving (MP) finite difference methods recently developed for direct numerical simulation (DNS) and large-eddy simulation (LES) of high-speed turbulent flows. The MP method has been implemented together with high-order compact (COMP) and weighted essentially non- oscillatory (WENO) methods in a generalized three-dimensional (3D) code and has been applied to various 1D, 2D and 3D problems. For the LES, compressible versions of the gradient-based subgrid-scale closures are employed. Detailed and extensive analysis of various flows indicates that MP schemes have less numerical dissipation and faster grid convergence than WENO schemes. Simulations conducted with high-order MP schemes preserve sharp changes in flow variables without spurious oscillations and capture the turbulence at the smallest simulated scales. The non-conservative form of the scalar equation solved with MP schemes are shown to generate the same results as COMP schemes for supersonic mixing problems involving shock waves.

JF - 47th AIAA Aerospace Sciences Meeting PB - American Institute of Aeronautics and Astronautics CY - Orlando, FL ER - TY - JOUR T1 - Left-Eigenstate Completely Renormalized Equation-of-motion Coupled-Cluster Methods: Review of Key Concepts, Extension to Excited States of Open-Shell Systems, and Comparison with Electron-Attached and ionized Approaches JF - International Journal of Quantum Chemistry Y1 - 2009 A1 - Piotr Piecuch A1 - J. R Gour A1 - M. Wloch AB -The recently proposed left-eigenstate completely renormalized (CR) coupled-cluster (CC) method with singles, doubles, and noniterative triples, termed CR-CC(2,3) Piecuch and Włoch, J Chem Phys, 2005, 123, 224105; Piecuch et al. Chem Phys Lett, 2006, 418, 467 and the companion CR-EOMCC(2,3) methodology, which has been previously applied to singlet excited states of closed-shell molecular systems Włoch et al. Mol Phys, 2006, 104, 2149 and in which relatively inexpensive noniterative corrections due to triple excitations derived from the biorthogonal method of moments of CC equations (MMCC) are added to the CC singles and doubles (CCSD) or equation-of-motion (EOM) CCSD energies, have been extended to excited states of open-shell species. The resulting highly efficient computer codes for the open-shell CR-EOMCC(2,3) approach exploiting the recursively generated intermediates and fast matrix multiplication routines have been developed and interfaced with the GAMESS package, enabling CR-EOMCC(2,3) calculations for singlet as well as nonsinglet ground and excited states of closed- and open-shell systems using the restricted Hartree–Fock or restricted open-shell Hartree–Fock references. A number of important mathematical and algorithmic details related to formal aspects and computer implementation of the CR-EOMCC(2,3) method have been discussed, in addition to overviewing the key concepts behind the CR-EOMCC(2,3) and biorthogonal MMCC methodologies for ground and excited states, and the numerical results involving low-lying states of the CH, CNC, C2N, N3, and NCO species, including states dominated by two-electron transitions, have been presented. The results of the CR-EOMCC(2,3) calculations have been compared with other CC/EOMCC approaches, including the EOMCCSD and EOMCC singles, doubles, and triples methods, and their full and active-space valence counterparts based on the electron-attached and ionized EOMCC methodologies, and the predecessor of CR-EOMCC(2,3) termed CR-EOMCCSD(T) Kowalski and Piecuch, J Chem Phys, 2004, 120, 1715. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009

VL - 109 IS - 14 ER - TY - CONF T1 - LES/FMDF of Spray Combustion in Internal Combustion Engines T2 - National Combustion Meeting Y1 - 2009 A1 - Banaeizadeh, A. A1 - Harold Schock A1 - Jaberi, F.A. AB -The two-phase filtered mass density function (FMDF) model is employed for large-eddy simulation (LES) of turbulent spray combustion in internal combustion (IC) engines. The LES/FMDF is implemented with an efficient, hybrid numerical method. In this method, the filtered compressible Navier-Stokes equations in curvilinear coordinate systems are solved with a generalized, high-order, multi-block, compact differencing scheme. The spray and the FMDF are implemented with Lagrangian methods. The LES/FMDF methodology has been used for simulations of turbulent combustion in a rapid compression machine (RCM) and in a direct-injection spark-ignition (DISI) engine. For both RCM and DISI engine, the complex interactions among turbulent velocity, fuel droplets and combustion are shown to be well captured with the LES/FMDF. The results for the DISI engine indicate that the size, velocity, evaporation and combustion of the sprayed fuel droplets are strongly affected by the unsteady, vortical motions generated by the incoming air during the intake stroke. In turn, the droplets are found to change the in-cylinder flow structure.

JF - National Combustion Meeting PB - The Combustion Institute CY - Ann Arbor, Michigan ER - TY - JOUR T1 - Local Correlation Calculations Using Standard and Renormalized Coupled-Cluster Approaches JF - The Journal of Chemical Physics Y1 - 2009 A1 - Wei Li A1 - Piotr Piecuch A1 - J. R Gour A1 - Shuhua Li AB -he linear scaling local correlation approach, termed “cluster-in-molecule” (CIM), is extended to the coupled-cluster (CC) theory with singles and doubles (CCSD) and CC methods with singles, doubles, and noniterative triples, including CCSD(T) and the completely renormalized CR-CC(2,3) approach. The resulting CIM-CCSD, CIM-CCSD(T), and CIM-CR-CC(2,3) methods are characterized by (i) the linear scaling of the CPU time with the system size, (ii) the use of orthonormal orbitals in the CC subsystem calculations, (iii) the natural parallelism, (iv) the high computational efficiency, enabling calculations for much larger systems and at higher levels of CC theory than previously possible, and (v) the purely noniterative character of local triples corrections. By comparing the results of the canonical and CIM-CC calculations for normal alkanes and water clusters, it is shown that the CIM-CCSD, CIM-CCSD(T), and CIM-CR-CC(2,3) approaches accurately reproduce the corresponding canonical CC correlation and relative energies, while offering savings in the computer effort by orders of magnitude.

VL - 131 IS - 11 ER - TY - JOUR T1 - Low-Lying Valence Excited States of CNC, C₂N, N₃ and NCO Studied Using the Electron-Attached and Ionized Symmetry-Adapted Cluster Configuration-Interaction and Equation-of-Motion Coupled-Cluster Methodologies JF - Molecular Physics Y1 - 2009 A1 - M. Ehara A1 - J. R Gour A1 - Piotr Piecuch AB -Low-lying valence excited states of four open-shell triatomic molecules, CNC, C2N, N3, and NCO, are investigated using the electron-attached (EA) and ionized (IP) symmetry-adapted-cluster configuration-interaction (SAC-CI) general-R as well as the full and active-space EA and IP equation-of-motion coupled-cluster (EOMCC) methods. A comparison is made with experiment and with the results of the completely renormalized (CR) CC calculations with singles, doubles, and non-iterative triples defining the CR-CC(2,3) approach. Adiabatic excitation energies of the calculated states are in reasonable agreement with the experimental values, provided that the 3-particle-2-hole (3p-2h) components in the electron attaching operator, as in the EA SAC-CI SDT-R and EA EOMCCSD(3p-2h) approaches, are included in the calculations for the excited states of C2N and CNC which have a predominantly two-electron character. The results also reveal that the active-space EA/IP EOMCC schemes with up to 3p-2h/3h-2p excitations are able to accurately reproduce the results of their much more expensive parent methods while requiring significantly less computational effort. Furthermore, the more 'black-box' CR-CC(2,3) approach calculates the lowest state of each symmetry with the same accuracy as that obtained with the EA/IP SAC-CI SDT-R and EA/IP EOMCCSD(3p-2h/3h-2p) methods, confirming the significance of higher-order correlation effects in obtaining an accurate description of excited states of radicals, particularly the valence excited states of the CNC and C2N species dominated by two-electron processes.

VL - 107 IS - 8-12 ER - TY - CONF T1 - Large Eddy Simulation of High Speed Turbulent Reacting Flows Y1 - 2008 A1 - Zhaorui, Li A1 - Banaeizadeh, A. A1 - Jaberi, F.A. CY - Hawaii ER - TY - CONF T1 - Large Eddy Simulations of Turbulent Flows in IC Engines T2 - ASME 2008 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference (IDETC/CIE2008) Y1 - 2008 A1 - Banaeizadeh, A. A1 - Afshari, A. A1 - Jaberi, F.A. A1 - H. Schock AB -A new computational methodology is developed and tested for large eddy simulation (LES) of turbulent flows in internal combustion (IC) engines. In this methodology, the filtered compressible Navier-Stokes equations in curvilinear coordinate systems are solved via a generalized, high-order, multi-block, compact differencing scheme and various subgrid-scale (SGS) stress closures. Both reacting and nonreacting flows with and without spray are considered. The LES models have been applied to a piston-cylinder assembly with a stationary open valve and harmonically moving flat piston. The flow in a direct-injection spark-ignition (DISI) engine is also considered. It is observed that during the intake stroke of the engine operation, large-scale unsteady turbulent flow motions are developed behind the intake valves. The physical features of these turbulent motions and the ability of LES to capture them are studied and tested by simulating the flow in a simple configuration involving a stationary valve. The flow statistics predicted by LES are shown to compare well with the available experimental data. The DISI configuration includes all the complexities involved in a realistic single-cylinder IC engine, such as the complex geometry, moving valves, moving piston, spray and combustion. The spray combustion is simulated with the recently developed two-phase filtered mass density (FMDF) model.

JF - ASME 2008 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference (IDETC/CIE2008) PB - ASME CY - Brooklyn, New York SN - 978-0-7918-4327-7 ER - TY - CONF T1 - Large Eddy Simulations of Two-Phase Turbulent Reacting Flows T2 - 46TH AIAA Aerospace Sciences Meeting and Exhibit Y1 - 2008 A1 - Jaberi, F.A. A1 - Li, Z. JF - 46TH AIAA Aerospace Sciences Meeting and Exhibit PB - AMERICAN INSTITUTE OF AERONAUTICS AND ASTRONAUTICS CY - Reno, Nevada ER - TY - JOUR T1 - Large-Eddy Simulation of a Dispersed Particle-Laden Turbulent Round Jet JF - International Journal of Heat and Mass Transfer Y1 - 2008 A1 - Almeida, T. A1 - Jaberi, F.A. KW - Particle-laden jet; dilute KW - two-phase flows; turbulent jet; LES AB -The numerical results obtained by large-eddy simulation (LES) of a particle-laden axisymmetric turbulent jet are compared with the available experimental data. The results indicate that with a new stochastic subgrid-scale (SGS) closure, the effects of the particles on the carrier gas and those of the carrier gas on the particles are correctly captured by the LES. Additional numerical experiments are conducted and used to investigate the effects of particle size, mass-loading ratio, and other flow/particle parameters on the statistics of both the carrier gas phase and the particle dispersed phase.

VL - 51 IS - 3-4 ER - TY - JOUR T1 - Large-Eddy Simulation of Turbulent Flow in an Axisymmetric Dump Combustor JF - AIAA Journal Y1 - 2008 A1 - Afshari, A. A1 - Jaberi, F.A. KW - combustion KW - Gas turbine; modeling; combustion chamber; Monte Carlo method; Lagragian Method; turbulent flow; large eddy simulation AB -A hybrid Eulerian–Lagrangian, mathematical/computational methodology is developed and evaluated for large- eddy simulations of turbulent combustion in complex geometries. The formulation for turbulence is based on the standard subgrid-scale stress models. The formulation for subgrid-scale combustion is based on the filtered mass density function and its equivalent stochastic Lagrangian equations. An algorithm based on high-order compact differencing on generalized multiblock grids is developed for numerical solution of the coupled Eulerian–Lagrangian equations. The results obtained by large-eddy simulations/filtered mass density function show the computational method to be more efficient than existing methods for similar hybrid systems. The consistency, convergence, and accuracy of the filtered mass density function and its Lagrangian–Monte Carlo solver is established for both reacting and nonreacting flows in a dump combustor. The results show that the finite difference and the Monte Carlo numerical methods employed are both accurate and consistent. The results for a reacting premixed dump combustor also agree well with available experimental data. Additionally, the results obtained for other nonreacting turbulent flows are found to be in good agreement with the experimental and high-order numerical data. Filtered mass density function simulations are performed to examine the effects of boundary conditions, subgrid-scale models, as well as physical and geometrical parameters on dump-combustor flows. The results generated for combustors with and without an inlet nozzle are found to be similar as long as appropriate boundary conditions are employed.

VL - 46 IS - 7 ER - TY - CONF T1 - LES/FMDF of Turbulent Combustion in Complex Flow Systems T2 - 45th AIAA Aerospace Sciences Meeting and Exhibit Y1 - 2007 A1 - Afshari, A. A1 - Jaberi, F.A. A1 - Shih, T. I-P. AB -A high-order Lagrangian/Eulerian method based on the the filtered mass density func- tion (FMDF) for subgrid-scale (SGS) combustion closure was developed to perform large eddy simulation (LES) of turbulent reacting flows in complex geometrical configurations in multi-block structured grids. In particular, an efficient algorithm has been developed to search and locate particles in multi-block, hexahedral-structured grid system. Also, the consistency, convergence, and accuracy of the FMDF and the Monte Carlo solution of its equivalent stochastic differential equations were assessed. The consistency between Eulerian and Lagrangian fields were established for a reacting flow in a dump combustor. The results obtained for a reacting flow in an axisymmetric, premixed dump-combustor, were found to compare favorably with measured experimental data.

JF - 45th AIAA Aerospace Sciences Meeting and Exhibit PB - AIAA CY - Reno, Nevada ER -